4-N-butan-2-yl-2-N-[4-(dimethylamino)phenyl]-6-phenylpyrimidine-2,4-diamine

C22H27N5 — CID 112933968

IUPAC4-N-butan-2-yl-2-N-[4-(dimethylamino)phenyl]-6-phenylpyrimidine-2,4-diamine
SMILESCCC(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C22H27N5/c1-5-16(2)23-21-15-20(17-9-7-6-8-10-17)25-22(26-21)24-18-11-13-19(14-12-18)27(3)4/h6-16H,5H2,1-4H3,(H2,23,24,25,26)
InChIKeyQJHQZWYDHSKMDH-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.16
Rot. Bonds7

About 4-N-butan-2-yl-2-N-[4-(dimethylamino)phenyl]-6-phenylpyrimidine-2,4-diamine

4-N-butan-2-yl-2-N-[4-(dimethylamino)phenyl]-6-phenylpyrimidine-2,4-diamine (PubChem CID 112933968) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is 4-N-butan-2-yl-2-N-[4-(dimethylamino)phenyl]-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butan-2-yl-2-N-[4-(dimethylamino)phenyl]-6-phenylpyrimidine-2,4-diamine
PubChem CID112933968
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name4-N-butan-2-yl-2-N-[4-(dimethylamino)phenyl]-6-phenylpyrimidine-2,4-diamine
SMILESCCC(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C22H27N5/c1-5-16(2)23-21-15-20(17-9-7-6-8-10-17)25-22(26-21)24-18-11-13-19(14-12-18)27(3)4/h6-16H,5H2,1-4H3,(H2,23,24,25,26)
InChIKeyQJHQZWYDHSKMDH-UHFFFAOYSA-N
XLogP5.16
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylpyrimidine-2,4-diamine
CID 112933971
N-[4-[[2-(butan-2-ylamino)-6-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112934051
N-[4-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 124748906
2-N-[(2R)-butan-2-yl]-4-N-(4-ethoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 124750208
methyl 2-[[4-(butan-2-ylamino)-6-phenylpyrimidin-2-yl]amino]benzoate
CID 112933965
4-N-(2-methylpropyl)-2-N,6-diphenylpyrimidine-2,4-diamine
CID 112933760
1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112932746
4-N-[2-(dimethylamino)ethyl]-2-N-(4-methylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112935835
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932761
3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 124750224
1-N-butan-2-yl-4-N,4-N-dimethylbenzene-1,4-diamine
CID 21430110
2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 112935858

Frequently Asked Questions

What is the IUPAC name of 4-N-butan-2-yl-2-N-[4-(dimethylamino)phenyl]-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-butan-2-yl-2-N-[4-(dimethylamino)phenyl]-6-phenylpyrimidine-2,4-diamine (CID 112933968) is 4-N-butan-2-yl-2-N-[4-(dimethylamino)phenyl]-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butan-2-yl-2-N-[4-(dimethylamino)phenyl]-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butan-2-yl-2-N-[4-(dimethylamino)phenyl]-6-phenylpyrimidine-2,4-diamine is CCC(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(N(C)C)cc2)n1.
What is the InChIKey of 4-N-butan-2-yl-2-N-[4-(dimethylamino)phenyl]-6-phenylpyrimidine-2,4-diamine?
The InChIKey is QJHQZWYDHSKMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5/c1-5-16(2)23-21-15-20(17-9-7-6-8-10-17)25-22(26-21)24-18-11-13-19(14-12-18)27(3)4/h6-16H,5H2,1-4H3,(H2,23,24,25,26).
What are the key properties of 4-N-butan-2-yl-2-N-[4-(dimethylamino)phenyl]-6-phenylpyrimidine-2,4-diamine?
4-N-butan-2-yl-2-N-[4-(dimethylamino)phenyl]-6-phenylpyrimidine-2,4-diamine has a molecular weight of 361.49 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butan-2-yl-2-N-[4-(dimethylamino)phenyl]-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112933968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).